BDBM50236977 CHEMBL4083875

SMILES: NC1=C(C#N)C2(c3ccccc3-c3nc4ccc(cc4nc23)[N+]([O-])=O)C(=C2NCCN12)[N+]([O-])=O

InChI Key: InChIKey=BQVIUUDOHMPIGH-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50236977   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Acetylcholinesterase (Homo sapiens (Human))	BDBM50236977 (CHEMBL4083875) Show SMILES NC1=C(C#N)C2(c3ccccc3-c3nc4ccc(cc4nc23)[N+]([O-])=O)C(=C2NCCN12)[N+]([O-])=O |c:1,t:29| Show InChI InChI=1S/C22H14N8O4/c23-10-14-20(24)28-8-7-25-21(28)19(30(33)34)22(14)13-4-2-1-3-12(13)17-18(22)27-16-9-11(29(31)32)5-6-15(16)26-17/h1-6,9,25H,7-8,24H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Persian Gulf University Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by E...				Bioorg Med Chem 25: 2057-2064 (2017) Article DOI: 10.1016/j.bmc.2017.02.017 BindingDB Entry DOI: 10.7270/Q2WM1GP1
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM50236977 (CHEMBL4083875) Show SMILES NC1=C(C#N)C2(c3ccccc3-c3nc4ccc(cc4nc23)[N+]([O-])=O)C(=C2NCCN12)[N+]([O-])=O |c:1,t:29| Show InChI InChI=1S/C22H14N8O4/c23-10-14-20(24)28-8-7-25-21(28)19(30(33)34)22(14)13-4-2-1-3-12(13)17-18(22)27-16-9-11(29(31)32)5-6-15(16)26-17/h1-6,9,25H,7-8,24H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Persian Gulf University Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by ...				Bioorg Med Chem 25: 2057-2064 (2017) Article DOI: 10.1016/j.bmc.2017.02.017 BindingDB Entry DOI: 10.7270/Q2WM1GP1
					More data for this Ligand-Target Pair